N-(3-chlorophenyl)-5-[(3S)-1-(2-methylbenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide

C22H21ClN4O2S — CID 94088629

About N-(3-chlorophenyl)-5-[(3S)-1-(2-methylbenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide

N-(3-chlorophenyl)-5-[(3S)-1-(2-methylbenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 94088629) has the molecular formula C22H21ClN4O2S and a molecular weight of 440.96 g/mol. Its IUPAC name is N-(3-chlorophenyl)-5-[(3S)-1-(2-methylbenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-(3-chlorophenyl)-5-[(3S)-1-(2-methylbenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 94088629
• Molecular Formula: C22H21ClN4O2S
• Molecular Weight: 440.96 g/mol
• Exact Mass: 440.11
• IUPAC Name: N-(3-chlorophenyl)-5-[(3S)-1-(2-methylbenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
• SMILES: Cc1ccccc1C(=O)N1CCC[C@H](c2nnc(C(=O)Nc3cccc(Cl)c3)s2)C1
• InChI: InChI=1S/C22H21ClN4O2S/c1-14-6-2-3-10-18(14)22(29)27-11-5-7-15(13-27)20-25-26-21(30-20)19(28)24-17-9-4-8-16(23)12-17/h2-4,6,8-10,12,15H,5,7,11,13H2,1H3,(H,24,28)/t15-/m0/s1
• InChIKey: PWDUGNCLPIHIOO-HNNXBMFYSA-N
• XLogP: 4.77
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.96
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-5-[(3S)-1-(2-methylbenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of N-(3-chlorophenyl)-5-[(3S)-1-(2-methylbenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide (CID 94088629) is N-(3-chlorophenyl)-5-[(3S)-1-(2-methylbenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide.

What is the SMILES notation for N-(3-chlorophenyl)-5-[(3S)-1-(2-methylbenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?

The canonical SMILES for N-(3-chlorophenyl)-5-[(3S)-1-(2-methylbenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide is Cc1ccccc1C(=O)N1CCC[C@H](c2nnc(C(=O)Nc3cccc(Cl)c3)s2)C1.

What is the InChIKey of N-(3-chlorophenyl)-5-[(3S)-1-(2-methylbenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is PWDUGNCLPIHIOO-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H21ClN4O2S/c1-14-6-2-3-10-18(14)22(29)27-11-5-7-15(13-27)20-25-26-21(30-20)19(28)24-17-9-4-8-16(23)12-17/h2-4,6,8-10,12,15H,5,7,11,13H2,1H3,(H,24,28)/t15-/m0/s1.

What are the key properties of N-(3-chlorophenyl)-5-[(3S)-1-(2-methylbenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?

N-(3-chlorophenyl)-5-[(3S)-1-(2-methylbenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 440.96 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chlorophenyl)-5-[(3S)-1-(2-methylbenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 94088629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).